ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.82	5.56	-58.15	4	6	1	83	269.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	5.2	-9.73	3	6	0	82	268.324	4	↓ MOL2 SDF SMILES Flexibase

62838534

Analogs

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Popular Name: (1S)-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1S)-N'-(1-methylpyrazolo[3,4-d]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.82	5.56	-58.16	4	6	1	83	269.332	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	5.12	-8.67	3	6	0	82	268.324	4	↓ MOL2 SDF SMILES Flexibase

54980668

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-N,1-dimethyl-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(4-fluorophenyl)ethyl]-N,1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	9.59	-11	0	5	0	47	285.326	4	↓ MOL2 SDF SMILES Flexibase

69775070

Analogs

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Popular Name: (1S)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (1S)-2-(1H-pyrazolo[3,4-d]pyrimi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	4.57	-10.92	3	6	0	87	323.278	5	↓ MOL2 SDF SMILES Flexibase

69775071

Analogs

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Popular Name: (1R)-2-(1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol (1R)-2-(1H-pyrazolo[3,4-d]pyrimi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	4.65	-10.85	3	6	0	87	323.278	5	↓ MOL2 SDF SMILES Flexibase

40445373

Analogs

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Popular Name: 4-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]phenol 4-[2-[(1-methylpyrazolo[3,4-d]py…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	5.13	-11.81	2	6	0	76	269.308	4	↓ MOL2 SDF SMILES Flexibase

49227608

Analogs

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Popular Name: N,1-dimethyl-N-phenethyl-pyrazolo[3,4-d]pyrimidin-4-amine N,1-dimethyl-N-phenethyl-pyrazol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	9.52	-9.82	0	5	0	47	267.336	4	↓ MOL2 SDF SMILES Flexibase

41528606

Analogs

41528609

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Popular Name: (1R)-2-[(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-phenyl-ethanol (1R)-2-[(3-methylsulfanyl-1H-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.76	-8.44	3	6	0	87	301.375	5	↓ MOL2 SDF SMILES Flexibase

41528609

Analogs

41528606

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Popular Name: (1S)-2-[(3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-phenyl-ethanol (1S)-2-[(3-methylsulfanyl-1H-pyr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.53	4.68	-8.48	3	6	0	87	301.375	5	↓ MOL2 SDF SMILES Flexibase

41528611

Analogs

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Popular Name: 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 3-(methylthio)-N-(2-phenylethyl)- 1H-Pyrazolo[3,4-d]pyrimidin-4-am…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.85	-7.79	2	5	0	66	285.376	5	↓ MOL2 SDF SMILES Flexibase

41528614

Analogs

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Popular Name: N-[2-(4-methoxyphenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(4-methoxyphenyl)ethyl]-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	7.15	-9.44	2	6	0	76	315.402	6	↓ MOL2 SDF SMILES Flexibase

41528617

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(3,4-dimethoxyphenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	7.06	-12.09	2	7	0	85	345.428	7	↓ MOL2 SDF SMILES Flexibase

41528861

Analogs

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Popular Name: N-[2-(2-fluorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(2-fluorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	7.89	-8.95	2	5	0	66	303.366	5	↓ MOL2 SDF SMILES Flexibase

41528864

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(3-fluorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	7.92	-9.05	2	5	0	66	303.366	5	↓ MOL2 SDF SMILES Flexibase

41528867

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(4-fluorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.92	-9.08	2	5	0	66	303.366	5	↓ MOL2 SDF SMILES Flexibase

41528870

Analogs

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Popular Name: N-[2-(2-chlorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(2-chlorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.27	-8.18	2	5	0	66	319.821	5	↓ MOL2 SDF SMILES Flexibase

41528873

Analogs

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Popular Name: N-[2-(3-chlorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(3-chlorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	8.36	-8.38	2	5	0	66	319.821	5	↓ MOL2 SDF SMILES Flexibase

41528876

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(4-chlorophenyl)ethyl]-3-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.37	-8.35	2	5	0	66	319.821	5	↓ MOL2 SDF SMILES Flexibase

41528879

Analogs

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Popular Name: N-[2-(2-methoxyphenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(2-methoxyphenyl)ethyl]-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.53	7.21	-8.88	2	6	0	76	315.402	6	↓ MOL2 SDF SMILES Flexibase

41528882

Analogs

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Popular Name: N-[2-(3-methoxyphenyl)ethyl]-3-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(3-methoxyphenyl)ethyl]-3-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.56	7.15	-9.42	2	6	0	76	315.402	6	↓ MOL2 SDF SMILES Flexibase

49390247

Analogs

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Popular Name: N-[2-(2-chlorophenyl)ethyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-amine N-[2-(2-chlorophenyl)ethyl]-1-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	8.4	-10.04	1	5	0	56	287.754	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 85491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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ZINC 12

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